ethyl 2-amino-3-cyano-4-(4-hydroxy-2-methoxyphenyl)-5,6,7,8-tetrahydroquinoline-6-carboxylate

• ChemBase编号: 785528
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: c1(c(c(nc2c1CC(C(=O)OCC)CC2)N)C#N)c1c(cc(cc1)O)OC
• Canonical SMILES: CCOC(=O)C1CCc2c(C1)c(c1ccc(cc1OC)O)c(c(n2)N)C#N
• InChI: InChI=1S/C20H21N3O4/c1-3-27-20(25)11-4-7-16-14(8-11)18(15(10-21)19(22)23-16)13-6-5-12(24)9-17(13)26-2/h5-6,9,11,24H,3-4,7-8H2,1-2H3,(H2,22,23)
• InChIKey: RDKMOUHTYDJESN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-amino-3-cyano-4-(4-hydroxy-2-methoxyphenyl)-5,6,7,8-tetrahydroquinoline-6-carboxylate
• IUPAC传统名: ethyl 2-amino-3-cyano-4-(4-hydroxy-2-methoxyphenyl)-5,6,7,8-tetrahydroquinoline-6-carboxylate
• 别名: ethyl 2-amino-3-cyano-4-(4-hydroxy-2-methoxyphenyl)-5,6,7,8-tetrahydroquinoline-6-carboxylate

理论计算性质

JChem

• Acid pKa: 8.4149275
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.6136642
• LogD (pH = 7.4): 2.5750072
• Log P: 2.6148067
• 摩尔折射率: 101.0329 cm^3
• 极化性: 39.39922 Å^3
• 极化表面积: 118.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.1
• LOG S: -4.21
• 极化表面积: 118.46 Å^2
• 可自由旋转的化学键: 5